ACCESSION: MSBNK-Antwerp_Univ-METOX_N104026_9CB7
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1040
CH$NAME: N-palmitoyl-D-erythro-sphinganine
CH$NAME: N-(hexadecanoyl)-sphinganine
CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C34H69NO3
CH$EXACT_MASS: 539.5277
CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
CH$LINK: CAS
5966-29-0
CH$LINK: CHEBI
67042
CH$LINK: LIPIDMAPS
LMSP02020001
CH$LINK: PUBCHEM
CID:5283572
CH$LINK: INCHIKEY
GCGTXOVNNFGTPQ-JHOUSYSJSA-N
CH$LINK: CHEMSPIDER
4446685
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1636
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 598.5423
MS$FOCUSED_ION: PRECURSOR_M/Z 538.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 205783
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-000i-0010090000-da5ba0cb7d42bf7e01f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
142.067 C10H8N- 2 142.0662 5.26
195.3468 C10H45NO- 1 195.3507 -19.92
233.0278 C18H3N- 2 233.0271 3.02
237.2198 C16H29O- 1 237.2224 -11.06
237.3516 C16H45- 1 237.3527 -4.36
237.4388 C14H55N- 1 237.434 20.17
238.2254 C16H30O- 1 238.2302 -20.26
239.2373 C16H31O- 1 239.238 -3.1
254.2464 C16H32NO- 1 254.2489 -9.81
255.1388 C17H19O2- 1 255.1391 -0.81
255.2333 C16H31O2- 1 255.233 1.34
278.5298 C15H68NO- 1 278.5306 -3.17
280.2649 C18H34NO- 1 280.2646 1.2
281.2706 C18H35NO- 1 281.2724 -6.47
296.2594 C18H34NO2- 1 296.2595 -0.41
297.2604 C22H33- 2 297.2588 5.32
297.4167 C15H55NO3- 2 297.4187 -6.97
298.2751 C18H36NO2- 1 298.2752 -0.19
300.2939 C18H38NO2- 1 300.2908 10.2
306.1102 C19H16NO3- 2 306.1136 -10.86
315.5028 C17H65NO2- 1 315.5021 2.18
335.4399 C18H57NO3- 2 335.4344 16.49
370.2509 C24H34O3- 2 370.2513 -1.19
374.9871 C26HNO3- 1 374.9962 -24.34
416.2806 C29H36O2- 1 416.2721 20.43
418.0729 C34H10- 3 418.0788 -14.04
490.4999 C33H64NO- 2 490.4993 1.05
491.5027 C33H65NO- 1 491.5072 -9.03
502.5029 C34H64NO- 1 502.4993 7.14
503.2492 C34H33NO3- 1 503.2466 5.24
503.4354 C32H57NO3- 2 503.4344 1.94
506.5007 C34H66O2- 2 506.5068 -12.04
507.4914 C33H65NO2- 1 507.5021 -20.96
538.521 C34H68NO3- 1 538.5205 1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
142.067 38.1 1
195.3468 54.1 1
233.0278 27.9 1
237.2198 653 23
237.3516 43.1 1
237.4388 60 2
238.2254 65.1 2
239.2373 275.6 10
254.2464 231 8
255.1388 27.8 1
255.2333 484.6 17
278.5298 44.3 1
280.2649 2259.8 82
281.2706 116.7 4
296.2594 363.2 13
297.2604 46.1 1
297.4167 31.1 1
298.2751 69.5 2
300.2939 114.6 4
306.1102 64.2 2
315.5028 64.2 2
335.4399 33.4 1
370.2509 52.3 1
374.9871 54 1
416.2806 128.8 4
418.0729 43.6 1
490.4999 875.6 32
491.5027 270 9
502.5029 89.3 3
503.2492 28.1 1
503.4354 30.3 1
506.5007 366.6 13
507.4914 42.6 1
538.521 27228.2 999
//
